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5,10,15-三苯基-20-(4,4,5,5-四甲基-1,3,2-二氧杂硼戊环-2-基)卟啉的晶体结构

Crystal structure of 5,10,15-triphenyl-20-(4,4,5,5-tetra-methyl-1,3,2-dioxaborolan-2-yl)porphyrin.

作者信息

Senge Mathias O, Eckhardt Hans-Georg

机构信息

SFI Tetrapyrrole Laboratory, School of Chemistry, Trinity College Dublin, Dublin 2, Ireland.

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2014 Sep 6;70(Pt 10):o1085-6. doi: 10.1107/S1600536814019680. eCollection 2014 Oct 1.

DOI:10.1107/S1600536814019680
PMID:25484685
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC4257212/
Abstract

In the title compound, C44H37BN4O2, the dihedral angle between the plane of the porphyrin macrocycle ring system [r.m.s. deviation = 0.159 (1) Å] and those of three phenyl rings are 66.11 (4), 74.75 (4) and 57.00 (4)°. The conformational distortion is characterized by a mixture of ruffled, saddle and in-plane distortion modes. In the crystal, the porphyrin mol-ecules are linked by C-H⋯π inter-actions into supra-molecular chains running along the a-axis direction. A pair of bifurcated N-H⋯(N,N) hydrogen bonds occur across the central region of the macrocycle.

摘要

在标题化合物C₄₄H₃₇BN₄O₂中，卟啉大环环系平面[r.m.s.偏差 = 0.159 (1) Å]与三个苯环平面之间的二面角分别为66.11 (4)°、74.75 (4)°和57.00 (4)°。构象畸变以皱折、马鞍形和平面内畸变模式的混合为特征。在晶体中，卟啉分子通过C-H⋯π相互作用连接成沿a轴方向延伸的超分子链。在大环的中心区域存在一对分叉的N-H⋯(N,N)氢键。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6f5f/4257212/a0ea61875c79/e-70-o1085-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6f5f/4257212/091389ab589d/e-70-o1085-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6f5f/4257212/a0ea61875c79/e-70-o1085-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6f5f/4257212/091389ab589d/e-70-o1085-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/6f5f/4257212/a0ea61875c79/e-70-o1085-fig2.jpg

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